mirror of
https://github.com/LCPQ/quantum_package
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133 lines
4.4 KiB
Fortran
133 lines
4.4 KiB
Fortran
program test_new_new
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implicit none
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read_wf = .True.
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touch read_wf
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call test
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end
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subroutine test
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implicit none
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integer :: i,j,k,l
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call diagonalize_CI
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call set_generators_to_psi_det
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print*,'Initial coefficients'
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do i = 1, N_det
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print*,''
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call debug_det(psi_det(1,1,i),N_int)
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print*,'psi_coef = ',psi_coef(i,1)
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print*,''
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enddo
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double precision, allocatable :: dressing_matrix(:,:)
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double precision :: hij
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double precision :: phase
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integer :: n_h,n_p,number_of_holes,number_of_particles
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integer :: exc(0:2,2,2)
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integer :: degree
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integer :: h1,h2,p1,p2,s1,s2
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allocate(dressing_matrix(N_det_generators,N_det_generators))
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do i = 1, N_det_generators
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do j = 1, N_det_generators
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call i_h_j(psi_det_generators(1,1,i),psi_det_generators(1,1,j),N_int,hij)
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dressing_matrix(i,j) = hij
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enddo
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enddo
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href = dressing_matrix(1,1)
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print*,'Diagonal part of the dressing'
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do i = 1, N_det_generators
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print*,'delta e = ',dressing_matrix(i,i) - href
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enddo
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call all_single_split(psi_det_generators,psi_coef_generators,N_det_generators,dressing_matrix)
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double precision :: href
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print*,''
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! One considers that the following excitation classes are not repeatable on the 1h and 1p determinants :
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! + 1h1p spin flip
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! + 2h1p
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! + 1h2p
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! But the 2h2p are correctly taken into account
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!dressing_matrix(1,1) += total_corr_e_1h2p + total_corr_e_2h1p + total_corr_e_1h1p_spin_flip
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!do i = 1, N_det_generators
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! dressing_matrix(i,i) += total_corr_e_2h2p
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! n_h = number_of_holes(psi_det(1,1,i))
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! n_p = number_of_particles(psi_det(1,1,i))
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! if(n_h == 1 .and. n_p ==0)then
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!
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! call get_excitation(ref_bitmask,psi_det_generators(1,1,i),exc,degree,phase,N_int)
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! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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! print*,''
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! print*,' 1h det '
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! print*,''
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! call debug_det(psi_det_generators(1,1,i),N_int)
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! print*,'h1,p1 = ',h1,p1
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! print*,'total_corr_e_2h2p ',total_corr_e_2h2p
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! print*,'corr_energy_2h2p_per_orb_ab(h1)',corr_energy_2h2p_per_orb_ab(h1)
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! print*,'corr_energy_2h2p_per_orb_bb(h1)',corr_energy_2h2p_per_orb_bb(h1)
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! dressing_matrix(i,i) += -corr_energy_2h2p_per_orb_ab(h1) - corr_energy_2h2p_per_orb_bb(h1)
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! dressing_matrix(1,1) += -corr_energy_2h1p_per_orb_aa(h1) - corr_energy_2h1p_per_orb_ab(h1) -corr_energy_2h1p_per_orb_bb(h1) &
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! -corr_energy_1h1p_spin_flip_per_orb(h1)
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! endif
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! if(n_h == 0 .and. n_p ==1)then
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! call get_excitation(ref_bitmask,psi_det_generators(1,1,i),exc,degree,phase,N_int)
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! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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! print*,''
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! print*,' 1p det '
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! print*,''
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! call debug_det(psi_det_generators(1,1,i),N_int)
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! print*,'h1,p1 = ',h1,p1
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! print*,'total_corr_e_2h2p ',total_corr_e_2h2p
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! print*,'corr_energy_2h2p_per_orb_ab(p1)',corr_energy_2h2p_per_orb_ab(p1)
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! print*,'corr_energy_2h2p_per_orb_aa(p1)',corr_energy_2h2p_per_orb_aa(p1)
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! dressing_matrix(i,i) += -corr_energy_2h2p_per_orb_ab(p1) - corr_energy_2h2p_per_orb_aa(p1)
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! dressing_matrix(1,1) += -corr_energy_1h2p_per_orb_aa(p1) - corr_energy_1h2p_per_orb_ab(p1) -corr_energy_1h2p_per_orb_bb(p1)
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! endif
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!enddo
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!href = dressing_matrix(1,1)
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!print*,'Diagonal part of the dressing'
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!do i = 1, N_det_generators
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! print*,'delta e = ',dressing_matrix(i,i) - href
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!enddo
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call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
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print*,'After dressing matrix'
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print*,''
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print*,''
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do i = 1, N_det
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print*,'psi_coef = ',psi_coef(i,1)
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enddo
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!print*,''
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!print*,''
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!print*,'Canceling the dressing part of the interaction between 1h and 1p'
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!do i = 2, N_det_generators
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! do j = i+1, N_det_generators
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! call i_h_j(psi_det_generators(1,1,i),psi_det_generators(1,1,j),N_int,hij)
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! dressing_matrix(i,j) = hij
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! dressing_matrix(j,i) = hij
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! enddo
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!enddo
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!call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
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!print*,''
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!print*,''
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!do i = 1, N_det
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! print*,'psi_coef = ',psi_coef(i,1)
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!enddo
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!print*,''
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!print*,''
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!print*,'Canceling the interaction between 1h and 1p'
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!print*,''
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!print*,''
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!do i = 2, N_det_generators
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! do j = i+1, N_det_generators
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! dressing_matrix(i,j) = 0.d0
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! dressing_matrix(j,i) = 0.d0
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! enddo
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!enddo
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!call diag_dressed_matrix_and_set_to_psi_det(psi_det_generators,N_det_generators,dressing_matrix)
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!do i = 1, N_det
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! print*,'psi_coef = ',psi_coef(i,1)
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!enddo
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call save_natural_mos
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deallocate(dressing_matrix)
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end
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